Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5

Abdesslem Jedidi; Saadullah G. Aziz; Luigi Cavallo; Christian Minot

doi:10.1016/j.cplett.2017.06.031

Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5

Abdesslem Jedidi, Saadullah G. Aziz, Luigi Cavallo, Christian Minot

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Abstract

The Fischer-Tropsch reaction is initiated by direct CO dissociation for Iron catalyst even though a H-assisted mechanism may be easier on other metals. In the gas phase, the CO dissociation is only favorable for Fe-clusters composed by more than 11 atoms. We show here the remarkable effect of the support TiO2(110), making this dissociation exothermic for Fe4 and Fe5 clusters. The main factor for the CO activation is the electron transfer to the reducible support. The role of the TiO2(110) support is to transform the neutral cluster into a positively charged one for which CO dissociation is easier.

Original language	English (US)
Pages (from-to)	30-35
Number of pages	6
Journal	Chemical Physics Letters
Volume	684
DOIs	https://doi.org/10.1016/j.cplett.2017.06.031
State	Published - Jun 17 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported herein was supported by King Abdulaziz University (KAU). L.C. and A. J. are grateful to the KAUST Supercomputing Laboratory for the resources provided under project k1087.

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10.1016/j.cplett.2017.06.031

https://repository.kaust.edu.sa/bitstream/10754/625137/1/1-s2.0-S0009261417305729-main.pdf

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title = "Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5",

abstract = "The Fischer-Tropsch reaction is initiated by direct CO dissociation for Iron catalyst even though a H-assisted mechanism may be easier on other metals. In the gas phase, the CO dissociation is only favorable for Fe-clusters composed by more than 11 atoms. We show here the remarkable effect of the support TiO2(110), making this dissociation exothermic for Fe4 and Fe5 clusters. The main factor for the CO activation is the electron transfer to the reducible support. The role of the TiO2(110) support is to transform the neutral cluster into a positively charged one for which CO dissociation is easier.",

author = "Abdesslem Jedidi and Aziz, {Saadullah G.} and Luigi Cavallo and Christian Minot",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported herein was supported by King Abdulaziz University (KAU). L.C. and A. J. are grateful to the KAUST Supercomputing Laboratory for the resources provided under project k1087.",

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doi = "10.1016/j.cplett.2017.06.031",

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AU - Jedidi, Abdesslem

AU - Aziz, Saadullah G.

AU - Cavallo, Luigi

AU - Minot, Christian

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported herein was supported by King Abdulaziz University (KAU). L.C. and A. J. are grateful to the KAUST Supercomputing Laboratory for the resources provided under project k1087.

PY - 2017/6/17

Y1 - 2017/6/17

N2 - The Fischer-Tropsch reaction is initiated by direct CO dissociation for Iron catalyst even though a H-assisted mechanism may be easier on other metals. In the gas phase, the CO dissociation is only favorable for Fe-clusters composed by more than 11 atoms. We show here the remarkable effect of the support TiO2(110), making this dissociation exothermic for Fe4 and Fe5 clusters. The main factor for the CO activation is the electron transfer to the reducible support. The role of the TiO2(110) support is to transform the neutral cluster into a positively charged one for which CO dissociation is easier.

AB - The Fischer-Tropsch reaction is initiated by direct CO dissociation for Iron catalyst even though a H-assisted mechanism may be easier on other metals. In the gas phase, the CO dissociation is only favorable for Fe-clusters composed by more than 11 atoms. We show here the remarkable effect of the support TiO2(110), making this dissociation exothermic for Fe4 and Fe5 clusters. The main factor for the CO activation is the electron transfer to the reducible support. The role of the TiO2(110) support is to transform the neutral cluster into a positively charged one for which CO dissociation is easier.

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UR - http://www.sciencedirect.com/science/article/pii/S0009261417305729

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DO - 10.1016/j.cplett.2017.06.031

M3 - Article

SN - 0009-2614

VL - 684

SP - 30

EP - 35

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5

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